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<div class="section" id="module-quippy.dictionary">
<span id="fortran-dictionary-objects-for-storing-key-value-pairs"></span><h1>Fortran Dictionary objects for storing key/value pairs<a class="headerlink" href="#module-quippy.dictionary" title="Permalink to this headline">¶</a></h1>
<p>A Dictionary object contains a list of keys (strings) and corresponding entries.
Entries are a variable type, containing one of:
<code class="docutils literal notranslate"><span class="pre">integer</span></code>, <code class="docutils literal notranslate"><span class="pre">real(dp)</span></code>, <code class="docutils literal notranslate"><span class="pre">complex(dp)</span></code>, <code class="docutils literal notranslate"><span class="pre">logical</span></code>, extendable_str
or a 1-D array of any of those. 2-D arrays of integers and reals are also supported.</p>
<p>Module contents for <a class="reference internal" href="#module-quippy.dictionary" title="quippy.dictionary: Fortran dictionary for storing key/value pairs"><code class="xref py py-mod docutils literal notranslate"><span class="pre">quippy.dictionary</span></code></a>:</p>
<p class="rubric">Classes</p>
<table border="1" class="longtable docutils">
<colgroup>
<col width="10%" />
<col width="90%" />
</colgroup>
<tbody valign="top">
<tr class="row-odd"><td><a class="reference internal" href="#quippy.dictionary.Dictionary" title="quippy.dictionary.Dictionary"><code class="xref py py-obj docutils literal notranslate"><span class="pre">Dictionary</span></code></a>([D])</td>
<td>Fortran implementation of a dictionary to store key/value pairs of the following types:</td>
</tr>
</tbody>
</table>
<p class="rubric">Functions</p>
<table border="1" class="longtable docutils">
<colgroup>
<col width="10%" />
<col width="90%" />
</colgroup>
<tbody valign="top">
<tr class="row-odd"><td><a class="reference internal" href="#quippy.dictionary.bcast" title="quippy.dictionary.bcast"><code class="xref py py-obj docutils literal notranslate"><span class="pre">bcast</span></code></a>(*args,&nbsp;**kwargs)</td>
<td>Routine is wrapper around Fortran interface <code class="docutils literal notranslate"><span class="pre">bcast</span></code> containing multiple routines:</td>
</tr>
</tbody>
</table>
<p class="rubric">Attributes</p>
<table border="1" class="docutils">
<colgroup>
<col width="83%" />
<col width="17%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">Name</th>
<th class="head">Value</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">T_CHAR_A</span></code></td>
<td>10</td>
</tr>
<tr class="row-odd"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">PROPERTY_INT</span></code></td>
<td>1</td>
</tr>
<tr class="row-even"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">C_KEY_LEN</span></code></td>
<td>256</td>
</tr>
<tr class="row-odd"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">n_entry_block</span></code></td>
<td>10</td>
</tr>
<tr class="row-even"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">T_INTEGER_A</span></code></td>
<td>5</td>
</tr>
<tr class="row-odd"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">T_LOGICAL</span></code></td>
<td>4</td>
</tr>
<tr class="row-even"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">PROPERTY_REAL</span></code></td>
<td>2</td>
</tr>
<tr class="row-odd"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">T_LOGICAL_A</span></code></td>
<td>8</td>
</tr>
<tr class="row-even"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">T_REAL_A2</span></code></td>
<td>13</td>
</tr>
<tr class="row-odd"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">STRING_LENGTH</span></code></td>
<td>10240</td>
</tr>
<tr class="row-even"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">T_INTEGER_A2</span></code></td>
<td>12</td>
</tr>
<tr class="row-odd"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">T_COMPLEX</span></code></td>
<td>3</td>
</tr>
<tr class="row-even"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">T_REAL_A</span></code></td>
<td>6</td>
</tr>
<tr class="row-odd"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">T_DATA</span></code></td>
<td>11</td>
</tr>
<tr class="row-even"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">PROPERTY_STR</span></code></td>
<td>3</td>
</tr>
<tr class="row-odd"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">T_REAL</span></code></td>
<td>2</td>
</tr>
<tr class="row-even"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">T_COMPLEX_A</span></code></td>
<td>7</td>
</tr>
<tr class="row-odd"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">T_NONE</span></code></td>
<td>0</td>
</tr>
<tr class="row-even"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">DICT_N_FIELDS</span></code></td>
<td>100</td>
</tr>
<tr class="row-odd"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">T_DICT</span></code></td>
<td>14</td>
</tr>
<tr class="row-even"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">T_INTEGER</span></code></td>
<td>1</td>
</tr>
<tr class="row-odd"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">T_CHAR</span></code></td>
<td>9</td>
</tr>
<tr class="row-even"><td><code class="xref py py-attr docutils literal notranslate"><span class="pre">PROPERTY_LOGICAL</span></code></td>
<td>4</td>
</tr>
</tbody>
</table>
<dl class="class">
<dt id="quippy.dictionary.Dictionary">
<em class="property">class </em><code class="descclassname">quippy.dictionary.</code><code class="descname">Dictionary</code><span class="sig-paren">(</span><span class="optional">[</span><em>D</em><span class="optional">]</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/quippy/dictionary.html#Dictionary"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#quippy.dictionary.Dictionary" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">quippy.dictmixin.DictMixin</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">quippy.dictmixin.ParamReaderMixin</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">quippy._dictionary.Dictionary</span></code></p>
<p>Fortran implementation of a dictionary to store key/value pairs of the following types:</p>
<ul class="simple">
<li>Integer</li>
<li>Real</li>
<li>String</li>
<li>Complex</li>
<li>Logical</li>
<li>1D integer array</li>
<li>1D real array</li>
<li>1D complex array</li>
<li>1D logical array</li>
<li>2D integer array</li>
<li>2D real array</li>
<li>Arbitrary data, via Fortran <code class="docutils literal notranslate"><span class="pre">transform()</span></code> intrinsic</li>
</ul>
<p>Initialise a new empty dictionary</p>
<p class="rubric">References</p>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">__init__initialise</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
<p>The quippy Python <a class="reference internal" href="#quippy.dictionary.Dictionary" title="quippy.dictionary.Dictionary"><code class="xref py py-class docutils literal notranslate"><span class="pre">Dictionary</span></code></a> class is designed to behave
as much as possible like a true Python dictionary, but since it is
implemented in Fortran it can only store a restricted range of
data types.  Keys much be strings and values must be one of the
types above.</p>
<p>Trying to store any other type of data will raise a <code class="xref py py-exc docutils literal notranslate"><span class="pre">ValueError</span></code>.</p>
<p>For Atoms’ <a class="reference internal" href="atoms.html#quippy.atoms.Atoms.params" title="quippy.atoms.Atoms.params"><code class="xref py py-attr docutils literal notranslate"><span class="pre">params</span></code></a> entries, there are
further restrictions imposed by the implementation of the XYZ and
NetCDF I/O routines. The only types of data that can be stored here
are:</p>
<ul class="simple">
<li>Integer</li>
<li>Real</li>
<li>String</li>
<li>Integer 3-vector</li>
<li>Real 3-vector</li>
<li>Integer 3 x 3 matrix</li>
<li>Real 3 x 3 matrix</li>
</ul>
<p>A <a class="reference internal" href="#quippy.dictionary.Dictionary" title="quippy.dictionary.Dictionary"><code class="xref py py-class docutils literal notranslate"><span class="pre">Dictionary</span></code></a> can be created from a standard Python dictionary,
and easily converted back:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">&gt;&gt;&gt; </span><span class="n">py_dict</span> <span class="o">=</span> <span class="p">{</span><span class="s1">&#39;a&#39;</span><span class="p">:</span><span class="mi">1</span><span class="p">,</span> <span class="s1">&#39;b&#39;</span><span class="p">:</span><span class="mi">2</span><span class="p">}</span>
<span class="gp">&gt;&gt;&gt; </span><span class="n">fortran_dict</span> <span class="o">=</span> <span class="n">Dictionary</span><span class="p">(</span><span class="n">py_dict</span><span class="p">)</span>
<span class="gp">&gt;&gt;&gt; </span><span class="n">py_dict</span> <span class="o">==</span> <span class="nb">dict</span><span class="p">(</span><span class="n">fortran_dict</span><span class="p">)</span>
<span class="go">True</span>
</pre></div>
</div>
<p>It also supports all the standard dictionary operations and methods:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">&gt;&gt;&gt; </span><span class="n">fortran_dict</span><span class="p">[</span><span class="s1">&#39;c&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="mi">3</span>
<span class="gp">&gt;&gt;&gt; </span><span class="n">fortran_dict</span><span class="o">.</span><span class="n">keys</span><span class="p">()</span>
<span class="go">[&#39;a&#39;, &#39;b&#39;, &#39;c&#39;]</span>
</pre></div>
</div>
<p>An additional feature of the quippy <a class="reference internal" href="#quippy.dictionary.Dictionary" title="quippy.dictionary.Dictionary"><code class="xref py py-class docutils literal notranslate"><span class="pre">Dictionary</span></code></a> is that it
can read and write itself to a string in the format used within XYZ
files:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">&gt;&gt;&gt; </span><span class="nb">str</span><span class="p">(</span><span class="n">fortran_dict</span><span class="p">)</span>
<span class="go">&#39;a=1 b=2 c=3&#39;</span>
<span class="gp">&gt;&gt;&gt; </span><span class="n">d2</span> <span class="o">=</span> <span class="n">Dictionary</span><span class="p">(</span><span class="s1">&#39;a=1 b=2 c=3&#39;</span><span class="p">)</span>
<span class="gp">&gt;&gt;&gt; </span><span class="n">d2</span><span class="o">.</span><span class="n">keys</span><span class="p">(),</span> <span class="n">d2</span><span class="o">.</span><span class="n">values</span><span class="p">()</span>
<span class="go">([&#39;a&#39;, &#39;b&#39;, &#39;c&#39;], [1, 2, 3])</span>
</pre></div>
</div>
<p>Class is wrapper around Fortran type <code class="docutils literal notranslate"><span class="pre">Dictionary</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Attributes:</th><td class="field-body"><dl class="first last docutils">
<dt><a class="reference internal" href="#quippy.dictionary.Dictionary.cache_invalid" title="quippy.dictionary.Dictionary.cache_invalid"><code class="xref py py-obj docutils literal notranslate"><span class="pre">cache_invalid</span></code></a></dt>
<dd><p class="first last">non-zero on exit from set_value(), set_value_pointer(), add_array(), remove_entry() if any array memory locations changed</p>
</dd>
<dt><a class="reference internal" href="#quippy.dictionary.Dictionary.key_cache_invalid" title="quippy.dictionary.Dictionary.key_cache_invalid"><code class="xref py py-obj docutils literal notranslate"><span class="pre">key_cache_invalid</span></code></a></dt>
<dd><p class="first last">non-zero on exit from set_value(), set_value_pointer(), add_array(), remove_entry() if any keys changed</p>
</dd>
<dt><a class="reference internal" href="#quippy.dictionary.Dictionary.n" title="quippy.dictionary.Dictionary.n"><code class="xref py py-obj docutils literal notranslate"><span class="pre">n</span></code></a></dt>
<dd><p class="first last">number of entries in use</p>
</dd>
</dl>
</td>
</tr>
</tbody>
</table>
<p class="rubric">Methods</p>
<table border="1" class="longtable docutils">
<colgroup>
<col width="10%" />
<col width="90%" />
</colgroup>
<tbody valign="top">
<tr class="row-odd"><td><a class="reference internal" href="#quippy.dictionary.Dictionary.add_array" title="quippy.dictionary.Dictionary.add_array"><code class="xref py py-obj docutils literal notranslate"><span class="pre">add_array</span></code></a>(*args,&nbsp;**kwargs)</td>
<td>Wrapper around Fortran interface <code class="docutils literal notranslate"><span class="pre">add_array</span></code> containing multiple routines:</td>
</tr>
<tr class="row-even"><td><a class="reference internal" href="#quippy.dictionary.Dictionary.assignment" title="quippy.dictionary.Dictionary.assignment"><code class="xref py py-obj docutils literal notranslate"><span class="pre">assignment</span></code></a>(from)</td>
<td>Make a deep copy of <code class="docutils literal notranslate"><span class="pre">from</span></code> in <code class="docutils literal notranslate"><span class="pre">this</span></code>, allocating new memory for array components; no error passing, for the assignment operator</td>
</tr>
<tr class="row-odd"><td><a class="reference internal" href="#quippy.dictionary.Dictionary.deepcopy" title="quippy.dictionary.Dictionary.deepcopy"><code class="xref py py-obj docutils literal notranslate"><span class="pre">deepcopy</span></code></a>(from,[error])</td>
<td>Make a deep copy of <code class="docutils literal notranslate"><span class="pre">from</span></code> in <code class="docutils literal notranslate"><span class="pre">this</span></code>, allocating new memory for array components</td>
</tr>
<tr class="row-even"><td><a class="reference internal" href="#quippy.dictionary.Dictionary.deepcopy_no_error" title="quippy.dictionary.Dictionary.deepcopy_no_error"><code class="xref py py-obj docutils literal notranslate"><span class="pre">deepcopy_no_error</span></code></a>(from)</td>
<td>Make a deep copy of <code class="docutils literal notranslate"><span class="pre">from</span></code> in <code class="docutils literal notranslate"><span class="pre">this</span></code>, allocating new memory for array components; no error passing, for the assignment operator</td>
</tr>
<tr class="row-odd"><td><a class="reference internal" href="#quippy.dictionary.Dictionary.expand_string" title="quippy.dictionary.Dictionary.expand_string"><code class="xref py py-obj docutils literal notranslate"><span class="pre">expand_string</span></code></a>(in,[error])</td>
<td>Copy extendable string from <code class="docutils literal notranslate"><span class="pre">in</span></code> to <code class="docutils literal notranslate"><span class="pre">out</span></code>, expanding variables formatted as <code class="docutils literal notranslate"><span class="pre">\:math:`KEY</span></code> or <code class="docutils literal notranslate"><span class="pre">\`\{KEY\}</span></code> using values in this Dictionary.</td>
</tr>
<tr class="row-even"><td><a class="reference internal" href="#quippy.dictionary.Dictionary.get_array" title="quippy.dictionary.Dictionary.get_array"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_array</span></code></a>(key)</td>
<td>Return a _reference_ to an array stored in this Dictionary</td>
</tr>
<tr class="row-odd"><td><a class="reference internal" href="#quippy.dictionary.Dictionary.get_key" title="quippy.dictionary.Dictionary.get_key"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_key</span></code></a>(i,[error])</td>
<td><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"></td>
</tr>
</tbody>
</table>
</td>
</tr>
<tr class="row-even"><td><a class="reference internal" href="#quippy.dictionary.Dictionary.get_type" title="quippy.dictionary.Dictionary.get_type"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_type</span></code></a>(key)</td>
<td>Return an integer code for the type of the value associated with a key</td>
</tr>
<tr class="row-odd"><td><a class="reference internal" href="#quippy.dictionary.Dictionary.get_type_and_size" title="quippy.dictionary.Dictionary.get_type_and_size"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_type_and_size</span></code></a>(key,[error])</td>
<td><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"></td>
</tr>
</tbody>
</table>
</td>
</tr>
<tr class="row-even"><td><a class="reference internal" href="#quippy.dictionary.Dictionary.get_value" title="quippy.dictionary.Dictionary.get_value"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_value</span></code></a>(k)</td>
<td>Return a _copy_ of a value stored in Dictionary</td>
</tr>
<tr class="row-odd"><td><code class="xref py py-obj docutils literal notranslate"><span class="pre">is_same_fortran_object</span></code>(other)</td>
<td>Test if <cite>self</cite> and <cite>other</cite> point to the same Fortan object.</td>
</tr>
<tr class="row-even"><td><code class="xref py py-obj docutils literal notranslate"><span class="pre">iterkeys</span></code>()</td>
<td></td>
</tr>
<tr class="row-odd"><td><a class="reference internal" href="#quippy.dictionary.Dictionary.lookup_entry_i" title="quippy.dictionary.Dictionary.lookup_entry_i"><code class="xref py py-obj docutils literal notranslate"><span class="pre">lookup_entry_i</span></code></a>(key,[case_sensitive])</td>
<td>OMIT</td>
</tr>
<tr class="row-even"><td><a class="reference internal" href="#quippy.dictionary.Dictionary.print_" title="quippy.dictionary.Dictionary.print_"><code class="xref py py-obj docutils literal notranslate"><span class="pre">print_</span></code></a>([verbosity,file])</td>
<td>Print a DictEntry or a Dictionary</td>
</tr>
<tr class="row-odd"><td><a class="reference internal" href="#quippy.dictionary.Dictionary.print_keys" title="quippy.dictionary.Dictionary.print_keys"><code class="xref py py-obj docutils literal notranslate"><span class="pre">print_keys</span></code></a>([verbosity,file])</td>
<td>dictionary_print_keys([verbosity,file])</td>
</tr>
<tr class="row-even"><td><a class="reference internal" href="#quippy.dictionary.Dictionary.read_string" title="quippy.dictionary.Dictionary.read_string"><code class="xref py py-obj docutils literal notranslate"><span class="pre">read_string</span></code></a>(str,[append,error])</td>
<td>Read into this dictionary from a string</td>
</tr>
<tr class="row-odd"><td><a class="reference internal" href="#quippy.dictionary.Dictionary.remove_value" title="quippy.dictionary.Dictionary.remove_value"><code class="xref py py-obj docutils literal notranslate"><span class="pre">remove_value</span></code></a>(key)</td>
<td>Remove an entry from a Dictionary</td>
</tr>
<tr class="row-even"><td><a class="reference internal" href="#quippy.dictionary.Dictionary.set_value" title="quippy.dictionary.Dictionary.set_value"><code class="xref py py-obj docutils literal notranslate"><span class="pre">set_value</span></code></a>(*args,&nbsp;**kwargs)</td>
<td>Set a value in a Dictionary</td>
</tr>
<tr class="row-odd"><td><a class="reference internal" href="#quippy.dictionary.Dictionary.set_value_pointer" title="quippy.dictionary.Dictionary.set_value_pointer"><code class="xref py py-obj docutils literal notranslate"><span class="pre">set_value_pointer</span></code></a>(*args,&nbsp;**kwargs)</td>
<td>Wrapper around Fortran interface <code class="docutils literal notranslate"><span class="pre">set_value_pointer</span></code> containing multiple routines:</td>
</tr>
<tr class="row-even"><td><code class="xref py py-obj docutils literal notranslate"><span class="pre">shallow_copy</span></code>()</td>
<td>Return a shallow copy of <cite>self</cite>.</td>
</tr>
<tr class="row-odd"><td><code class="xref py py-obj docutils literal notranslate"><span class="pre">shallow_copy_from</span></code>(other)</td>
<td>Transform <cite>self</cite> into a shallow copy of <cite>other</cite>.</td>
</tr>
<tr class="row-even"><td><a class="reference internal" href="#quippy.dictionary.Dictionary.swap" title="quippy.dictionary.Dictionary.swap"><code class="xref py py-obj docutils literal notranslate"><span class="pre">swap</span></code></a>(key1,key2,[case_sensitive,error])</td>
<td>Swap the positions of two entries in the dictionary.</td>
</tr>
<tr class="row-odd"><td><a class="reference internal" href="#quippy.dictionary.Dictionary.write_string" title="quippy.dictionary.Dictionary.write_string"><code class="xref py py-obj docutils literal notranslate"><span class="pre">write_string</span></code></a>(…)</td>
<td>Write a string representation of this dictionary</td>
</tr>
</tbody>
</table>
<dl class="method">
<dt id="quippy.dictionary.Dictionary.add_array">
<code class="descname">add_array</code><span class="sig-paren">(</span><em>*args</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="headerlink" href="#quippy.dictionary.Dictionary.add_array" title="Permalink to this definition">¶</a></dt>
<dd><p>Wrapper around Fortran interface <code class="docutils literal notranslate"><span class="pre">add_array</span></code> containing multiple routines:</p>
<blockquote>
<div><dl class="function">
<dt>
<code class="descname">add_array</code><span class="sig-paren">(</span><em>key</em>, <em>value</em>, <em>len2</em><span class="optional">[</span>, <em>overwrite</em><span class="optional">]</span><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input rank-3 array</em><em>(</em><em>'S'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>,</em><em>qp_n1</em><em>,</em><em>(</em><em>1</em><em>)</em><em>)</em>) – </li>
<li><strong>len2</strong> (<em>input rank-1 array</em><em>(</em><em>'i'</em><em>) </em><em>with bounds</em><em> (</em><em>2</em><em>)</em>) – </li>
<li><strong>overwrite</strong> (<em>input int</em><em>, </em><em>optional</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_add_array_s_a</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">add_array</code><span class="sig-paren">(</span><em>key</em>, <em>value</em>, <em>len</em><span class="optional">[</span>, <em>overwrite</em><span class="optional">]</span><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input rank-1 array</em><em>(</em><em>'d'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>)</em>) – </li>
<li><strong>len</strong> (<em>input int</em>) – </li>
<li><strong>overwrite</strong> (<em>input int</em><em>, </em><em>optional</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_add_array_r_a</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">add_array</code><span class="sig-paren">(</span><em>key</em>, <em>value</em>, <em>len</em><span class="optional">[</span>, <em>overwrite</em><span class="optional">]</span><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input rank-1 array</em><em>(</em><em>'i'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>)</em>) – </li>
<li><strong>len</strong> (<em>input int</em>) – </li>
<li><strong>overwrite</strong> (<em>input int</em><em>, </em><em>optional</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_add_array_l_a</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">add_array</code><span class="sig-paren">(</span><em>key</em>, <em>value</em>, <em>len</em><span class="optional">[</span>, <em>overwrite</em><span class="optional">]</span><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input rank-1 array</em><em>(</em><em>'D'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>)</em>) – </li>
<li><strong>len</strong> (<em>input int</em>) – </li>
<li><strong>overwrite</strong> (<em>input int</em><em>, </em><em>optional</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_add_array_c_a</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">add_array</code><span class="sig-paren">(</span><em>key</em>, <em>value</em>, <em>len</em><span class="optional">[</span>, <em>overwrite</em><span class="optional">]</span><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input rank-1 array</em><em>(</em><em>'i'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>)</em>) – </li>
<li><strong>len</strong> (<em>input int</em>) – </li>
<li><strong>overwrite</strong> (<em>input int</em><em>, </em><em>optional</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_add_array_i_a</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">add_array</code><span class="sig-paren">(</span><em>key</em>, <em>value</em>, <em>len2</em><span class="optional">[</span>, <em>overwrite</em><span class="optional">]</span><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input rank-2 array</em><em>(</em><em>'d'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>,</em><em>qp_n1</em><em>)</em>) – </li>
<li><strong>len2</strong> (<em>input rank-1 array</em><em>(</em><em>'i'</em><em>) </em><em>with bounds</em><em> (</em><em>2</em><em>)</em>) – </li>
<li><strong>overwrite</strong> (<em>input int</em><em>, </em><em>optional</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_add_array_r2_a</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">add_array</code><span class="sig-paren">(</span><em>key</em>, <em>value</em>, <em>len</em><span class="optional">[</span>, <em>overwrite</em><span class="optional">]</span><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input int</em>) – </li>
<li><strong>len</strong> (<em>input int</em>) – </li>
<li><strong>overwrite</strong> (<em>input int</em><em>, </em><em>optional</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_add_array_l</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">add_array</code><span class="sig-paren">(</span><em>key</em>, <em>value</em>, <em>len2</em><span class="optional">[</span>, <em>overwrite</em><span class="optional">]</span><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input float</em>) – </li>
<li><strong>len2</strong> (<em>input rank-1 array</em><em>(</em><em>'i'</em><em>) </em><em>with bounds</em><em> (</em><em>2</em><em>)</em>) – </li>
<li><strong>overwrite</strong> (<em>input int</em><em>, </em><em>optional</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_add_array_r2</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">add_array</code><span class="sig-paren">(</span><em>key</em>, <em>value</em>, <em>len2</em><span class="optional">[</span>, <em>overwrite</em><span class="optional">]</span><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input rank-2 array</em><em>(</em><em>'i'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>,</em><em>qp_n1</em><em>)</em>) – </li>
<li><strong>len2</strong> (<em>input rank-1 array</em><em>(</em><em>'i'</em><em>) </em><em>with bounds</em><em> (</em><em>2</em><em>)</em>) – </li>
<li><strong>overwrite</strong> (<em>input int</em><em>, </em><em>optional</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_add_array_i2_a</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">add_array</code><span class="sig-paren">(</span><em>key</em>, <em>value</em>, <em>len</em><span class="optional">[</span>, <em>overwrite</em><span class="optional">]</span><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input int</em>) – </li>
<li><strong>len</strong> (<em>input int</em>) – </li>
<li><strong>overwrite</strong> (<em>input int</em><em>, </em><em>optional</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_add_array_i</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">add_array</code><span class="sig-paren">(</span><em>key</em>, <em>value</em>, <em>len2</em><span class="optional">[</span>, <em>overwrite</em><span class="optional">]</span><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input int</em>) – </li>
<li><strong>len2</strong> (<em>input rank-1 array</em><em>(</em><em>'i'</em><em>) </em><em>with bounds</em><em> (</em><em>2</em><em>)</em>) – </li>
<li><strong>overwrite</strong> (<em>input int</em><em>, </em><em>optional</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_add_array_i2</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">add_array</code><span class="sig-paren">(</span><em>key</em>, <em>value</em>, <em>len2</em><span class="optional">[</span>, <em>overwrite</em><span class="optional">]</span><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input string</em><em>(</em><em>len=1</em><em>)</em>) – </li>
<li><strong>len2</strong> (<em>input rank-1 array</em><em>(</em><em>'i'</em><em>) </em><em>with bounds</em><em> (</em><em>2</em><em>)</em>) – </li>
<li><strong>overwrite</strong> (<em>input int</em><em>, </em><em>optional</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_add_array_s</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">add_array</code><span class="sig-paren">(</span><em>key</em>, <em>value</em>, <em>len</em><span class="optional">[</span>, <em>overwrite</em><span class="optional">]</span><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input float</em>) – </li>
<li><strong>len</strong> (<em>input int</em>) – </li>
<li><strong>overwrite</strong> (<em>input int</em><em>, </em><em>optional</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_add_array_r</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

</div></blockquote>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.assignment">
<code class="descname">assignment</code><span class="sig-paren">(</span><em>from</em><span class="sig-paren">)</span><a class="headerlink" href="#quippy.dictionary.Dictionary.assignment" title="Permalink to this definition">¶</a></dt>
<dd><p>Make a deep copy of <code class="docutils literal notranslate"><span class="pre">from</span></code> in <code class="docutils literal notranslate"><span class="pre">this</span></code>, allocating new memory for array components; no error passing, for the assignment operator</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><dl class="first last docutils">
<dt><strong>from</strong> <span class="classifier-delimiter">:</span> <span class="classifier"><a class="reference internal" href="#quippy.dictionary.Dictionary" title="quippy.dictionary.Dictionary"><code class="xref py py-class docutils literal notranslate"><span class="pre">Dictionary</span></code></a> object</span></dt>
<dd></dd>
</dl>
</td>
</tr>
</tbody>
</table>
<p class="rubric">References</p>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">deepcopy_no_error</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.deepcopy">
<code class="descname">deepcopy</code><span class="sig-paren">(</span><em>from</em><span class="optional">[</span>, <em>error</em><span class="optional">]</span><span class="sig-paren">)</span><a class="headerlink" href="#quippy.dictionary.Dictionary.deepcopy" title="Permalink to this definition">¶</a></dt>
<dd><p>Make a deep copy of <code class="docutils literal notranslate"><span class="pre">from</span></code> in <code class="docutils literal notranslate"><span class="pre">this</span></code>, allocating new memory for array components</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><dl class="first last docutils">
<dt><strong>from</strong> <span class="classifier-delimiter">:</span> <span class="classifier"><a class="reference internal" href="#quippy.dictionary.Dictionary" title="quippy.dictionary.Dictionary"><code class="xref py py-class docutils literal notranslate"><span class="pre">Dictionary</span></code></a> object</span></dt>
<dd></dd>
<dt><strong>error</strong> <span class="classifier-delimiter">:</span> <span class="classifier">in/output rank-0 array(int,’i’), optional</span></dt>
<dd></dd>
</dl>
</td>
</tr>
</tbody>
</table>
<p class="rubric">References</p>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">deepcopy</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.deepcopy_no_error">
<code class="descname">deepcopy_no_error</code><span class="sig-paren">(</span><em>from</em><span class="sig-paren">)</span><a class="headerlink" href="#quippy.dictionary.Dictionary.deepcopy_no_error" title="Permalink to this definition">¶</a></dt>
<dd><p>Make a deep copy of <code class="docutils literal notranslate"><span class="pre">from</span></code> in <code class="docutils literal notranslate"><span class="pre">this</span></code>, allocating new memory for array components; no error passing, for the assignment operator</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><dl class="first last docutils">
<dt><strong>from</strong> <span class="classifier-delimiter">:</span> <span class="classifier"><a class="reference internal" href="#quippy.dictionary.Dictionary" title="quippy.dictionary.Dictionary"><code class="xref py py-class docutils literal notranslate"><span class="pre">Dictionary</span></code></a> object</span></dt>
<dd></dd>
</dl>
</td>
</tr>
</tbody>
</table>
<p class="rubric">References</p>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_deepcopy_no_error</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.expand_string">
<code class="descname">expand_string</code><span class="sig-paren">(</span><em>in</em><span class="optional">[</span>, <em>error</em><span class="optional">]</span><span class="sig-paren">)</span><a class="headerlink" href="#quippy.dictionary.Dictionary.expand_string" title="Permalink to this definition">¶</a></dt>
<dd><p>Copy extendable string from <code class="docutils literal notranslate"><span class="pre">in</span></code> to <code class="docutils literal notranslate"><span class="pre">out</span></code>, expanding variables formatted
as <code class="docutils literal notranslate"><span class="pre">\:math:`KEY</span></code> or <code class="docutils literal notranslate"><span class="pre">\`\{KEY\}</span></code> using values in this Dictionary. An error
is raised if a key is not found, or if the string ends with a dollar sign or braces aren’t matched</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><dl class="first docutils">
<dt><strong>in</strong> <span class="classifier-delimiter">:</span> <span class="classifier"><code class="xref py py-class docutils literal notranslate"><span class="pre">Extendable_str</span></code> object</span></dt>
<dd></dd>
<dt><strong>error</strong> <span class="classifier-delimiter">:</span> <span class="classifier">in/output rank-0 array(int,’i’), optional</span></dt>
<dd></dd>
</dl>
</td>
</tr>
<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><dl class="first last docutils">
<dt><strong>out</strong> <span class="classifier-delimiter">:</span> <span class="classifier"><code class="xref py py-class docutils literal notranslate"><span class="pre">Extendable_str</span></code> object</span></dt>
<dd></dd>
</dl>
</td>
</tr>
</tbody>
</table>
<p class="rubric">References</p>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">expand_string</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.get_array">
<code class="descname">get_array</code><span class="sig-paren">(</span><em>key</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/quippy/dictionary.html#Dictionary.get_array"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#quippy.dictionary.Dictionary.get_array" title="Permalink to this definition">¶</a></dt>
<dd><p>Return a _reference_ to an array stored in this Dictionary</p>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.get_key">
<code class="descname">get_key</code><span class="sig-paren">(</span><em>i</em><span class="optional">[</span>, <em>error</em><span class="optional">]</span><span class="sig-paren">)</span><a class="headerlink" href="#quippy.dictionary.Dictionary.get_key" title="Permalink to this definition">¶</a></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><dl class="first docutils">
<dt><strong>i</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input int</span></dt>
<dd></dd>
<dt><strong>error</strong> <span class="classifier-delimiter">:</span> <span class="classifier">in/output rank-0 array(int,’i’), optional</span></dt>
<dd></dd>
</dl>
</td>
</tr>
<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><dl class="first last docutils">
<dt><strong>key</strong> <span class="classifier-delimiter">:</span> <span class="classifier">string(len=1024)</span></dt>
<dd></dd>
</dl>
</td>
</tr>
</tbody>
</table>
<p class="rubric">References</p>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_get_key</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.get_type">
<code class="descname">get_type</code><span class="sig-paren">(</span><em>key</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/quippy/dictionary.html#Dictionary.get_type"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#quippy.dictionary.Dictionary.get_type" title="Permalink to this definition">¶</a></dt>
<dd><p>Return an integer code for the type of the value associated with a key</p>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.get_type_and_size">
<code class="descname">get_type_and_size</code><span class="sig-paren">(</span><em>key</em><span class="optional">[</span>, <em>error</em><span class="optional">]</span><span class="sig-paren">)</span><a class="headerlink" href="#quippy.dictionary.Dictionary.get_type_and_size" title="Permalink to this definition">¶</a></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><dl class="first last docutils">
<dt><strong>key</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input string(len=-1)</span></dt>
<dd></dd>
<dt><strong>type</strong> <span class="classifier-delimiter">:</span> <span class="classifier">int</span></dt>
<dd></dd>
<dt><strong>thesize</strong> <span class="classifier-delimiter">:</span> <span class="classifier">int</span></dt>
<dd></dd>
<dt><strong>thesize2</strong> <span class="classifier-delimiter">:</span> <span class="classifier">rank-1 array(‘i’) with bounds (2)</span></dt>
<dd></dd>
<dt><strong>error</strong> <span class="classifier-delimiter">:</span> <span class="classifier">in/output rank-0 array(int,’i’), optional</span></dt>
<dd></dd>
</dl>
</td>
</tr>
</tbody>
</table>
<p class="rubric">References</p>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_get_type_and_size</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.get_value">
<code class="descname">get_value</code><span class="sig-paren">(</span><em>k</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/quippy/dictionary.html#Dictionary.get_value"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#quippy.dictionary.Dictionary.get_value" title="Permalink to this definition">¶</a></dt>
<dd><p>Return a _copy_ of a value stored in Dictionary</p>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.has_key">
<code class="descname">has_key</code><span class="sig-paren">(</span><em>key</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/quippy/dictionary.html#Dictionary.has_key"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#quippy.dictionary.Dictionary.has_key" title="Permalink to this definition">¶</a></dt>
<dd><p>Return true if <code class="docutils literal notranslate"><span class="pre">key</span></code> is in Dictionary or false if not</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><dl class="first docutils">
<dt><strong>key</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input string(len=-1)</span></dt>
<dd></dd>
<dt><strong>case_sensitive</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input int, optional</span></dt>
<dd></dd>
</dl>
</td>
</tr>
<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><dl class="first last docutils">
<dt><strong>ret_dictionary_has_key</strong> <span class="classifier-delimiter">:</span> <span class="classifier">int</span></dt>
<dd></dd>
</dl>
</td>
</tr>
</tbody>
</table>
<p class="rubric">References</p>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">has_key</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.keys">
<code class="descname">keys</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/quippy/dictionary.html#Dictionary.keys"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#quippy.dictionary.Dictionary.keys" title="Permalink to this definition">¶</a></dt>
<dd><p>array of keys</p>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.lookup_entry_i">
<code class="descname">lookup_entry_i</code><span class="sig-paren">(</span><em>key</em><span class="optional">[</span>, <em>case_sensitive</em><span class="optional">]</span><span class="sig-paren">)</span><a class="headerlink" href="#quippy.dictionary.Dictionary.lookup_entry_i" title="Permalink to this definition">¶</a></dt>
<dd><p>OMIT</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><dl class="first docutils">
<dt><strong>key</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input string(len=-1)</span></dt>
<dd></dd>
<dt><strong>case_sensitive</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input int, optional</span></dt>
<dd></dd>
</dl>
</td>
</tr>
<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><dl class="first last docutils">
<dt><strong>ret_lookup_entry_i</strong> <span class="classifier-delimiter">:</span> <span class="classifier">int</span></dt>
<dd></dd>
</dl>
</td>
</tr>
</tbody>
</table>
<p class="rubric">References</p>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">lookup_entry_i</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.print_">
<code class="descname">print_</code><span class="sig-paren">(</span><span class="optional">[</span><em>verbosity</em>, <em>file</em><span class="optional">]</span><span class="sig-paren">)</span><a class="headerlink" href="#quippy.dictionary.Dictionary.print_" title="Permalink to this definition">¶</a></dt>
<dd><p>Print a DictEntry or a Dictionary</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><dl class="first last docutils">
<dt><strong>verbosity</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input int, optional</span></dt>
<dd></dd>
<dt><strong>file</strong> <span class="classifier-delimiter">:</span> <span class="classifier"><a class="reference internal" href="system.html#quippy.system.InOutput" title="quippy.system.InOutput"><code class="xref py py-class docutils literal notranslate"><span class="pre">InOutput</span></code></a> object, optional</span></dt>
<dd></dd>
</dl>
</td>
</tr>
</tbody>
</table>
<p class="rubric">References</p>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">print_</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.print_keys">
<code class="descname">print_keys</code><span class="sig-paren">(</span><span class="optional">[</span><em>verbosity</em>, <em>file</em><span class="optional">]</span><span class="sig-paren">)</span><a class="headerlink" href="#quippy.dictionary.Dictionary.print_keys" title="Permalink to this definition">¶</a></dt>
<dd><p>dictionary_print_keys([verbosity,file])</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><dl class="first last docutils">
<dt><strong>verbosity</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input int, optional</span></dt>
<dd></dd>
<dt><strong>file</strong> <span class="classifier-delimiter">:</span> <span class="classifier"><a class="reference internal" href="system.html#quippy.system.InOutput" title="quippy.system.InOutput"><code class="xref py py-class docutils literal notranslate"><span class="pre">InOutput</span></code></a> object, optional</span></dt>
<dd></dd>
</dl>
</td>
</tr>
</tbody>
</table>
<p class="rubric">References</p>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">print_keys</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.read_string">
<code class="descname">read_string</code><span class="sig-paren">(</span><em>str</em><span class="optional">[</span>, <em>append</em>, <em>error</em><span class="optional">]</span><span class="sig-paren">)</span><a class="headerlink" href="#quippy.dictionary.Dictionary.read_string" title="Permalink to this definition">¶</a></dt>
<dd><p>Read into this dictionary from a string</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><dl class="first last docutils">
<dt><strong>str</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input string(len=-1)</span></dt>
<dd></dd>
<dt><strong>append</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input int, optional</span></dt>
<dd><p class="first last">If true, append to dictionary (default false)</p>
</dd>
<dt><strong>error</strong> <span class="classifier-delimiter">:</span> <span class="classifier">in/output rank-0 array(int,’i’), optional</span></dt>
<dd></dd>
</dl>
</td>
</tr>
</tbody>
</table>
<p class="rubric">References</p>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">read_string</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.remove_value">
<code class="descname">remove_value</code><span class="sig-paren">(</span><em>key</em><span class="sig-paren">)</span><a class="headerlink" href="#quippy.dictionary.Dictionary.remove_value" title="Permalink to this definition">¶</a></dt>
<dd><p>Remove an entry from a Dictionary</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><dl class="first last docutils">
<dt><strong>key</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input string(len=-1)</span></dt>
<dd></dd>
</dl>
</td>
</tr>
</tbody>
</table>
<p class="rubric">References</p>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">remove_value</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.set_value">
<code class="descname">set_value</code><span class="sig-paren">(</span><em>*args</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="headerlink" href="#quippy.dictionary.Dictionary.set_value" title="Permalink to this definition">¶</a></dt>
<dd><p>Set a value in a Dictionary</p>
<p>Wrapper around Fortran interface <code class="docutils literal notranslate"><span class="pre">set_value</span></code> containing multiple routines:</p>
<blockquote>
<div><dl class="function">
<dt>
<code class="descname">set_value</code><span class="sig-paren">(</span><em>key</em>, <em>value</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input rank-1 array</em><em>(</em><em>'i'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>)</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_l_a</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">set_value</code><span class="sig-paren">(</span><em>key</em>, <em>value</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<code class="xref py py-class docutils literal notranslate"><span class="pre">Extendable_str</span></code> object) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_s_es</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">set_value</code><span class="sig-paren">(</span><em>key</em>, <em>value</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input rank-3 array</em><em>(</em><em>'S'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>,</em><em>qp_n1</em><em>,</em><em>(</em><em>1</em><em>)</em><em>)</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_s_a2</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">set_value</code><span class="sig-paren">(</span><em>key</em>, <em>value</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input rank-1 array</em><em>(</em><em>'D'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>)</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_c_a</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">set_value</code><span class="sig-paren">(</span><em>key</em>, <em>value</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input rank-1 array</em><em>(</em><em>'i'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>)</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_i_a</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">set_value</code><span class="sig-paren">(</span><em>key</em>, <em>value</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input rank-2 array</em><em>(</em><em>'d'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>,</em><em>qp_n1</em><em>)</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_r_a2</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">set_value</code><span class="sig-paren">(</span><em>key</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_none</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">set_value</code><span class="sig-paren">(</span><em>key</em>, <em>value</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input rank-1 array</em><em>(</em><em>'d'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>)</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_r_a</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">set_value</code><span class="sig-paren">(</span><em>key</em>, <em>value</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_s</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">set_value</code><span class="sig-paren">(</span><em>key</em>, <em>value</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input rank-2 array</em><em>(</em><em>'S'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>,</em><em>(</em><em>*</em><em>)</em><em>)</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_s_a</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">set_value</code><span class="sig-paren">(</span><em>key</em>, <em>value</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input int</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_l</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">set_value</code><span class="sig-paren">(</span><em>key</em>, <em>value</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input rank-2 array</em><em>(</em><em>'i'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>,</em><em>qp_n1</em><em>)</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_i_a2</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">set_value</code><span class="sig-paren">(</span><em>key</em>, <em>value</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<a class="reference internal" href="#quippy.dictionary.Dictionary" title="quippy.dictionary.Dictionary"><code class="xref py py-class docutils literal notranslate"><span class="pre">Dictionary</span></code></a> object) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_dict</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">set_value</code><span class="sig-paren">(</span><em>key</em>, <em>value</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input int</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_i</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">set_value</code><span class="sig-paren">(</span><em>key</em>, <em>value</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>value</strong> (<em>input float</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_r</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

</div></blockquote>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.set_value_pointer">
<code class="descname">set_value_pointer</code><span class="sig-paren">(</span><em>*args</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="headerlink" href="#quippy.dictionary.Dictionary.set_value_pointer" title="Permalink to this definition">¶</a></dt>
<dd><p>Wrapper around Fortran interface <code class="docutils literal notranslate"><span class="pre">set_value_pointer</span></code> containing multiple routines:</p>
<blockquote>
<div><dl class="function">
<dt>
<code class="descname">set_value_pointer</code><span class="sig-paren">(</span><em>key</em>, <em>ptr</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>ptr</strong> (<em>input rank-1 array</em><em>(</em><em>'i'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>)</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_pointer_i</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">set_value_pointer</code><span class="sig-paren">(</span><em>key</em>, <em>ptr</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>ptr</strong> (<em>input rank-1 array</em><em>(</em><em>'i'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>)</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_pointer_l</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">set_value_pointer</code><span class="sig-paren">(</span><em>key</em>, <em>ptr</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>ptr</strong> (<em>input rank-1 array</em><em>(</em><em>'D'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>)</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_pointer_c</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">set_value_pointer</code><span class="sig-paren">(</span><em>key</em>, <em>ptr</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>ptr</strong> (<em>input rank-1 array</em><em>(</em><em>'d'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>)</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_pointer_r</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">set_value_pointer</code><span class="sig-paren">(</span><em>key</em>, <em>ptr</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>ptr</strong> (<em>input rank-2 array</em><em>(</em><em>'i'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>,</em><em>qp_n1</em><em>)</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_pointer_i2</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">set_value_pointer</code><span class="sig-paren">(</span><em>key</em>, <em>ptr</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>ptr</strong> (<em>input rank-2 array</em><em>(</em><em>'d'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>,</em><em>qp_n1</em><em>)</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_pointer_r2</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descname">set_value_pointer</code><span class="sig-paren">(</span><em>key</em>, <em>ptr</em><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>key</strong> (<em>input string</em><em>(</em><em>len=-1</em><em>)</em>) – </li>
<li><strong>ptr</strong> (<em>input rank-3 array</em><em>(</em><em>'S'</em><em>) </em><em>with bounds</em><em> (</em><em>qp_n0</em><em>,</em><em>qp_n1</em><em>,</em><em>(</em><em>1</em><em>)</em><em>)</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_set_value_pointer_s</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

</div></blockquote>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.subset">
<code class="descname">subset</code><span class="sig-paren">(</span><em>keys</em>, <em>out=None</em>, <em>case_sensitive=None</em>, <em>out_no_initialise=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/quippy/dictionary.html#Dictionary.subset"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#quippy.dictionary.Dictionary.subset" title="Permalink to this definition">¶</a></dt>
<dd><p>dictionary_subset(keys,out,[case_sensitive,out_no_initialise,error])</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><dl class="first last docutils">
<dt><strong>keys</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input rank-2 array(‘S’) with bounds (qp_n0,(*))</span></dt>
<dd></dd>
<dt><strong>out</strong> <span class="classifier-delimiter">:</span> <span class="classifier"><a class="reference internal" href="#quippy.dictionary.Dictionary" title="quippy.dictionary.Dictionary"><code class="xref py py-class docutils literal notranslate"><span class="pre">Dictionary</span></code></a> object</span></dt>
<dd></dd>
<dt><strong>case_sensitive</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input int, optional</span></dt>
<dd></dd>
<dt><strong>out_no_initialise</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input int, optional</span></dt>
<dd></dd>
<dt><strong>error</strong> <span class="classifier-delimiter">:</span> <span class="classifier">in/output rank-0 array(int,’i’), optional</span></dt>
<dd></dd>
</dl>
</td>
</tr>
</tbody>
</table>
<p class="rubric">References</p>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">subset</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.swap">
<code class="descname">swap</code><span class="sig-paren">(</span><em>key1</em>, <em>key2</em><span class="optional">[</span>, <em>case_sensitive</em>, <em>error</em><span class="optional">]</span><span class="sig-paren">)</span><a class="headerlink" href="#quippy.dictionary.Dictionary.swap" title="Permalink to this definition">¶</a></dt>
<dd><p>Swap the positions of two entries in the dictionary. Arrays are not moved in memory.</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><dl class="first last docutils">
<dt><strong>key1</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input string(len=-1)</span></dt>
<dd></dd>
<dt><strong>key2</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input string(len=-1)</span></dt>
<dd></dd>
<dt><strong>case_sensitive</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input int, optional</span></dt>
<dd></dd>
<dt><strong>error</strong> <span class="classifier-delimiter">:</span> <span class="classifier">in/output rank-0 array(int,’i’), optional</span></dt>
<dd></dd>
</dl>
</td>
</tr>
</tbody>
</table>
<p class="rubric">References</p>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">swap</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="method">
<dt id="quippy.dictionary.Dictionary.write_string">
<code class="descname">write_string</code><span class="sig-paren">(</span><span class="optional">[</span><em>real_format</em>, <em>entry_sep</em>, <em>char_a_sep</em>, <em>quote_char</em>, <em>error</em><span class="optional">]</span><span class="sig-paren">)</span><a class="headerlink" href="#quippy.dictionary.Dictionary.write_string" title="Permalink to this definition">¶</a></dt>
<dd><p>Write a string representation of this dictionary</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><dl class="first docutils">
<dt><strong>real_format</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input string(len=-1), optional</span></dt>
<dd><p class="first last">Output format for reals, default is <code class="docutils literal notranslate"><span class="pre">f9.3</span></code></p>
</dd>
<dt><strong>entry_sep</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input string(len=1), optional</span></dt>
<dd><p class="first last">Entry seperator, default is single space</p>
</dd>
<dt><strong>char_a_sep</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input string(len=1), optional</span></dt>
<dd><p class="first last">Output separator for character arrays, default is <code class="docutils literal notranslate"><span class="pre">,</span></code></p>
</dd>
<dt><strong>quote_char</strong> <span class="classifier-delimiter">:</span> <span class="classifier">input string(len=1), optional</span></dt>
<dd><p class="first last">Character to use to quote output fields containing whitespace, default is <code class="docutils literal notranslate"><span class="pre">&quot;</span></code></p>
</dd>
<dt><strong>error</strong> <span class="classifier-delimiter">:</span> <span class="classifier">in/output rank-0 array(int,’i’), optional</span></dt>
<dd></dd>
</dl>
</td>
</tr>
<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><dl class="first last docutils">
<dt><strong>ret_dictionary_write_string</strong> <span class="classifier-delimiter">:</span> <span class="classifier">string(len=10240)</span></dt>
<dd></dd>
</dl>
</td>
</tr>
</tbody>
</table>
<p class="rubric">References</p>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">write_string</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="attribute">
<dt id="quippy.dictionary.Dictionary.cache_invalid">
<code class="descname">cache_invalid</code><a class="headerlink" href="#quippy.dictionary.Dictionary.cache_invalid" title="Permalink to this definition">¶</a></dt>
<dd><p>non-zero on exit from set_value(), set_value_pointer(), add_array(), remove_entry() if any array memory locations changed</p>
</dd></dl>

<dl class="attribute">
<dt id="quippy.dictionary.Dictionary.key_cache_invalid">
<code class="descname">key_cache_invalid</code><a class="headerlink" href="#quippy.dictionary.Dictionary.key_cache_invalid" title="Permalink to this definition">¶</a></dt>
<dd><p>non-zero on exit from set_value(), set_value_pointer(), add_array(), remove_entry() if any keys changed</p>
</dd></dl>

<dl class="attribute">
<dt id="quippy.dictionary.Dictionary.n">
<code class="descname">n</code><a class="headerlink" href="#quippy.dictionary.Dictionary.n" title="Permalink to this definition">¶</a></dt>
<dd><p>number of entries in use</p>
</dd></dl>

</dd></dl>

<dl class="function">
<dt id="quippy.dictionary.bcast">
<code class="descclassname">quippy.dictionary.</code><code class="descname">bcast</code><span class="sig-paren">(</span><em>*args</em>, <em>**kwargs</em><span class="sig-paren">)</span><a class="headerlink" href="#quippy.dictionary.bcast" title="Permalink to this definition">¶</a></dt>
<dd><p>Routine is wrapper around Fortran interface <code class="docutils literal notranslate"><span class="pre">bcast</span></code> containing multiple routines:</p>
<blockquote>
<div><dl class="function">
<dt>
<code class="descclassname">quippy.dictionary.</code><code class="descname">bcast</code><span class="sig-paren">(</span><em>mpi</em>, <em>dict</em><span class="optional">[</span>, <em>error</em><span class="optional">]</span><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>mpi</strong> (<a class="reference internal" href="mpi_context.html#quippy.mpi_context.MPI_context" title="quippy.mpi_context.MPI_context"><code class="xref py py-class docutils literal notranslate"><span class="pre">MPI_context</span></code></a> object) – </li>
<li><strong>dict</strong> (<a class="reference internal" href="#quippy.dictionary.Dictionary" title="quippy.dictionary.Dictionary"><code class="xref py py-class docutils literal notranslate"><span class="pre">Dictionary</span></code></a> object) – </li>
<li><strong>error</strong> (<em>in/output rank-0 array</em><em>(</em><a class="reference external" href="https://docs.python.org/2.7/library/functions.html#int" title="(in Python v2.7)"><em>int</em></a><em>,</em><em>'i'</em><em>)</em><em>, </em><em>optional</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">dictionary_bcast</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Dictionary.f95">src/libAtoms/Dictionary.f95</a>.</p>
</dd></dl>

<dl class="function">
<dt>
<code class="descclassname">quippy.dictionary.</code><code class="descname">bcast</code><span class="sig-paren">(</span><em>mpi</em>, <em>at</em><span class="optional">[</span>, <em>test_out</em>, <em>error</em><span class="optional">]</span><span class="sig-paren">)</span></dt>
<dd><table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>mpi</strong> (<a class="reference internal" href="mpi_context.html#quippy.mpi_context.MPI_context" title="quippy.mpi_context.MPI_context"><code class="xref py py-class docutils literal notranslate"><span class="pre">MPI_context</span></code></a> object) – </li>
<li><strong>at</strong> (<a class="reference internal" href="atoms.html#quippy.atoms.Atoms" title="quippy.atoms.Atoms"><code class="xref py py-class docutils literal notranslate"><span class="pre">Atoms</span></code></a> object) – </li>
<li><strong>test_out</strong> (<a class="reference internal" href="atoms.html#quippy.atoms.Atoms" title="quippy.atoms.Atoms"><code class="xref py py-class docutils literal notranslate"><span class="pre">Atoms</span></code></a> object, optional) – </li>
<li><strong>error</strong> (<em>in/output rank-0 array</em><em>(</em><a class="reference external" href="https://docs.python.org/2.7/library/functions.html#int" title="(in Python v2.7)"><em>int</em></a><em>,</em><em>'i'</em><em>)</em><em>, </em><em>optional</em>) – </li>
</ul>
</td>
</tr>
</tbody>
</table>
<p>Routine is wrapper around Fortran routine <code class="docutils literal notranslate"><span class="pre">atoms_bcast</span></code> defined in file <a class="reference external" href="https://github.com/libAtoms/QUIP/blob/public/src/libAtoms/Atoms_types.f95">src/libAtoms/Atoms_types.f95</a>.</p>
</dd></dl>

</div></blockquote>
</dd></dl>

</div>


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